Dear Bhushan,
a similar problem has been reported recently and discussed earlier today:
https://www.mail-archive.com/[email protected]/msg32918.html
The seg fault is connected with the use of tetrehedra occupations in
QE-6.1 when running dos.x .
In your case tetraheadra are only used in the nscf run, perhaps explaining
the reason why the problem appears only in some cases...
A fix for v6.1 can be found at the link above.
QE-6.2 by default adopts the new xml format and does not show the problem.
Andrea
Dear Experts,
I am trying to extract the DOS profiles for some graphene systems using
Supercomputing facility.
First, I performed VC-relax and then NSCF (I have not manually updated the
relaxed coordinates in the nscf input file, since nscf
automatically reads them from previous scf run). Then I tried to execute dos.x,
however I am getting segmentation fault error as shown below.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Program DOS v.6.1 (svn rev. 13369) starts on 6Nov2017 at 23:32:32
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org";,
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 16 processors
R & G space division: proc/nbgrp/npool/nimage = 16
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
dos.x 000000000073A4B1 qexml_module_mp_q 3753 qexml.f90
dos.x 000000000055AD27 pw_restart_mp_rea 2101
pw_restart.f90
dos.x 00000000005579E4 pw_restart_mp_pw_ 1057
pw_restart.f90
dos.x 000000000040A828 read_xml_file_ 240
read_file.f90
dos.x 0000000000406331 MAIN__ 95 dos.f90
dos.x 000000000040621C Unknown Unknown Unknown
libc.so.6 0000003FF541ECDD Unknown Unknown Unknown
dos.x 0000000000406119 Unknown Unknown Unknown
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
I am not getting any error, if I run dos.x directly after vc-relax. However, If
I run dos.x after NSCF the error appears.
The input script for vc-relax, nscf are attached with the mail here.
I thank you very much for your precious time and knowledge.
Sincerely,
B S Bhushan
Ph.D Scholar,
ABV-IIITM Gwalior, India.
--
Andrea Ferretti, PhD
S3 Center, Istituto Nanoscienze, CNR
via Campi 213/A, 41125, Modena, Italy
Tel: +39 059 2055322; Skype: andrea_ferretti
URL: http://www.nano.cnr.it
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